N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide

C22H31N5O4 — CID 11865960

IUPACN-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)CC(C)(C)C)[C@@H]3C(=O)N2C1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)11-17(28)26-9-7-14-18(26)21(31)27-12-13(10-16(27)20(30)24-14)23-19(29)15-6-5-8-25(15)4/h5-6,8,13-14,16,18H,7,9-12H2,1-4H3,(H,23,29)(H,24,30)/t13-,14-,16+,18-/m0/s1
InChIKeyKTUKXRKCCZNLEK-KMCQBPLKSA-N
MW429.52 g/mol
LogP0.26
Rot. Bonds3

About N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide

N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 11865960) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
PubChem CID11865960
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC NameN-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)CC(C)(C)C)[C@@H]3C(=O)N2C1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)11-17(28)26-9-7-14-18(26)21(31)27-12-13(10-16(27)20(30)24-14)23-19(29)15-6-5-8-25(15)4/h5-6,8,13-14,16,18H,7,9-12H2,1-4H3,(H,23,29)(H,24,30)/t13-,14-,16+,18-/m0/s1
InChIKeyKTUKXRKCCZNLEK-KMCQBPLKSA-N
XLogP0.26
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
CID 3334015
N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
CID 162801705
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3744024
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 5178152
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]furan-2-carboxamide
CID 3502341
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
CID 3710053
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3532943
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865880
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
3-chloro-4-fluoro-N-[(3S,7S,10R,12S)-4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865945
N-(5-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.4.0.03,7]tridecan-11-yl)-1-methylpyrrole-2-carboxamide
CID 3871030
(2S,4S)-1-[5-[(2S,4S)-2-carboxylato-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 11882382

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide (CID 11865960) is N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)CC(C)(C)C)[C@@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is KTUKXRKCCZNLEK-KMCQBPLKSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-22(2,3)11-17(28)26-9-7-14-18(26)21(31)27-12-13(10-16(27)20(30)24-14)23-19(29)15-6-5-8-25(15)4/h5-6,8,13-14,16,18H,7,9-12H2,1-4H3,(H,23,29)(H,24,30)/t13-,14-,16+,18-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 11865960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).